(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 414074
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H24N6O/c1-18-7-9-23-14-5-8-22(10-12(14)2-3-15(23)24)17-13-4-6-19-16(13)20-11-21-17/h4,6,11-12,14,18H,2-3,5,7-10H2,1H3,(H,19,20,21)/t12-,14+/m0/s1
• InChIKey: FABLLTPPVUITRB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5762205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3012094
• LogD (pH = 7.4): -1.9445969
• Log P: 0.37932277
• 摩尔折射率: 93.5903 cm^3
• 极化性: 35.75647 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4